tert-butyl (2S)-2-benzylpiperazine-1-carboxylate

• ChemBase ID: 64708
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: C(=O)(N1[C@@H](Cc2ccccc2)CNCC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCNC[C@@H]1Cc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-10-9-17-12-14(18)11-13-7-5-4-6-8-13/h4-8,14,17H,9-12H2,1-3H3/t14-/m0/s1
• InChIKey: QKUHUJCLUFLGCI-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-benzylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-benzylpiperazine-1-carboxylate
• Synonyms: (S)-1-Boc-2-Benzylpiperazine; (S)-1-Boc-2-benzylpiperazine; (S)-2-Benzyl-1-Boc-piperazine; (S)-2-苄基-1-Boc-哌嗪

Database IDs

• CAS Number: 169447-86-3
• MDL Number: MFCD03787923
• PubChem SID: 162030447
• PubChem CID: 17750441

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4993312
• LogD (pH = 7.4): 2.1778839
• Log P: 2.6272876
• Molar Refractivity: 79.4817 cm^3
• Polarizability: 31.441454 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%